cyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid

C21H27F3N2O3 — CID 155824137

IUPACcyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(c3ccccc3)CCN(C(=O)C3CC3)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O.C2HF3O2/c1-2-20-12-10-19(16-6-4-3-5-7-16)11-13-21(14-17(19)20)18(22)15-8-9-15;3-2(4,5)1(6)7/h3-7,15,17H,2,8-14H2,1H3;(H,6,7)
InChIKeyPHQRQCDUXSQWOS-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.29
Rot. Bonds3

About cyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid

cyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155824137) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is cyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155824137
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Namecyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(c3ccccc3)CCN(C(=O)C3CC3)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O.C2HF3O2/c1-2-20-12-10-19(16-6-4-3-5-7-16)11-13-21(14-17(19)20)18(22)15-8-9-15;3-2(4,5)1(6)7/h3-7,15,17H,2,8-14H2,1H3;(H,6,7)
InChIKeyPHQRQCDUXSQWOS-UHFFFAOYSA-N
XLogP3.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-N-[2-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 53470092
(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(1-methylcyclopropyl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine
CID 56860995
8-(Cyclopropylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742325
(3aS,7R,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid
CID 127021862
(3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid
CID 127023858
1-(Cyclopentylcarbonyl)-5-(4-ethylphenyl)piperidine-3-amine trifluoroacetate
CID 66701344
N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 68182783
(1R,2R)-N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 68182786
N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 68182811
(1R,2R)-N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 68182813
(4R,7R,8aS)-4-benzhydryl-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
CID 69819833
(4R,8aS)-4-benzhydryl-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylic acid
CID 69932896

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid (CID 155824137) is cyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid is CCN1CCC2(c3ccccc3)CCN(C(=O)C3CC3)CC12.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is PHQRQCDUXSQWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O.C2HF3O2/c1-2-20-12-10-19(16-6-4-3-5-7-16)11-13-21(14-17(19)20)18(22)15-8-9-15;3-2(4,5)1(6)7/h3-7,15,17H,2,8-14H2,1H3;(H,6,7).
What are the key properties of cyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid?
cyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 412.45 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).